Geometries, Stability and Growth Strategies of Small AlnCu (n=1-9) Clusters

DOI

10.2991/ame-16.2016.35How to use a DOI?

Keywords

Nanostructures, Ab initio calculation, Electrical properties, Growth strategies

Abstract

To improve the anti-crack performance of Al-Cu alloys, the geometries, relative stability as well as growth strategies of AlnCu (n=1-9) clusters were investigated with spin polarized density functional theory: BLYP. The results reveal that the Cu atom tends to convergence aluminum clusters to close-packed structures. The average binding energies of AlnCu are slightly higher than that of AlN clusters. Local peaks of the HOMO-LUMO gaps are found at n=1, 4, 6, and 9. The reaction energies of AlnCu (n=1-2) are higher which means that AlnCu clusters are easier to react with Al clusters. Cu atom prior reacts with Al atom.

Copyright

© 2016, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Zhi Li
AU  - Zhong-Hao Zhou
AU  - Hong-Bin Wang
AU  - Zhen Zhao
PY  - 2016/06
DA  - 2016/06
TI  - Geometries, Stability and Growth Strategies of Small AlnCu (n=1-9) Clusters
BT  - Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)
PB  - Atlantis Press
SP  - 208
EP  - 214
SN  - 2352-5401
UR  - https://doi.org/10.2991/ame-16.2016.35
DO  - 10.2991/ame-16.2016.35
ID  - Li2016/06
ER  -